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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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42 records · Page 3
All sourcesNASA NTRSDOE OSTI
NASA NTRS2012

The Possible Interstellar Anion CH2CN-: Spectroscopic Constants, Vibrational Frequencies, and Other Considerations

The A 1B1 <-1A0 excitation into the dipole-bound state of the cyanomethyl anion (CH2CN􀀀) has been hypothesized as the carrier for one di use interstellar band. However, this particular molecular system has not been detected in the interstellar medium even though the related cyanomethyl radical and the isoelectronic ketenimine molecule have been found. In this study we are employing the use of proven quartic force elds and second-order vibrational perturbation theory to compute accurate spectroscopic constants and fundamental vibrational frequencies for ~X 1A0 CH2CN􀀀 in order to assist in laboratory studies and astronomical observations. Keywords: Astrochemistry, ISM: molecular anions, Quartic force elds, Rotational constants, Vibrational frequencies

Astrochemistry↗
DOE OSTI2023

Vibrational heat-bath configuration interaction with semistochastic perturbation theory using harmonic oscillator or VSCF modals

Vibrational heat-bath configuration interaction (VHCI)—a selected configuration interaction technique for vibrational structure theory—has recently been developed in two independent works [J. H. Fetherolf and T. C. Berkelbach, J. Chem. Phys. 154, 074104 (2021); A. U. Bhatty and K. R. Brorsen, Mol. Phys. 119, e1936250 (2021)], where it was shown to provide accuracy on par with the most accurate vibrational structure methods with a low computational cost. Here, we eliminate the memory bottleneck of the second-order perturbation theory correction using the same (semi)stochastic approach developed previously for electronic structure theory. This allows us to treat, in an unbiased manner, much larger perturbative spaces, which are necessary for high accuracy in large systems. Stochastic errors are easily controlled to be less than 1 cm−1. We also report two other developments: (i) we propose a new heat-bath criterion and an associated exact implicit sorting algorithm for potential energy surfaces expressible as a sum of products of one-dimensional potentials; (ii) we formulate VHCI to use a vibrational self-consistent field (VSCF) reference, as opposed to the harmonic oscillator reference configuration used in previous reports. Our tests are done with quartic and sextic force fields, for which we find that with VSCF, the minor improvements to accuracy are outweighed by the higher computational cost associated the matrix element evaluations. We expect VSCF-based VHCI to be important for more general potential representations, for which the harmonic oscillator basis function integrals are no longer analytic.

Chemistry↗
NASA NTRS1997

Dibromine Monoxide, Br2O: The Rotational Spectrum and Molecular Properties

The rotational spectra of (79)Br2O, (79)BrO(81)Br, and Br2O in their ground vibrational states as well as (79)BrO(81)Br in its v (sub 2) = 1 state have been studied in selected regions between 90 and 523 GHz. Transitions involving a large range of quantum numbers, 6 less than or equal to J less than or equal to 123 and 0 less than or equal to K (sub a) less than or equal to 12, have been observed permitting precise rotational and a large set of centrifugal distortion constants to be determined. All isotopic species as well as the excited state data were fit simultaneously. Ground-state effective and average structural parameters as well as an estimate of the equilibrium structure have been derived. The quartic distortion constants were used for a calculation of the harmonic force field. The complete quadrupole tensor has been determined. Its diagonalization reveals a largely covalent BrO bond with little pi-bonding. The derived properties of Br2O are compared with those of related compounds such as Cl2O, HOBR, and HOCl.

Mueller, Holger S. P.↗
DOE OSTI2025

Black holes from Fermi ball collapse

Fermi balls are nontopological solitons that can naturally form in an early Universe containing a dark sector with heavy fermions and an attractive interaction mediated by a light scalar field. We compute the Fermi ball mass and radius scaling relations when the potential of the scalar field 𝜑 has a non-negligible quartic coupling 𝜆⁢𝜑4. The resulting Fermi balls reach “saturation” very rapidly, even when their radius is much smaller than the effective Yukawa force range. These objects can therefore grow by mergers or by the accretion of ambient dark fermions until they become so dense that they fall within their Schwarzschild radius and collapse to black holes. This setup, therefore, provides an example of a rather natural and economical dark sector scenario for the formation of primordial black holes.

Hypothetical particle physics models↗
DOE OSTI2022

Magnetic Control of Soft Chiral Phonons in PbTe

We report PbTe crystals have a soft transverse optical phonon mode in the terahertz frequency range, which is known to efficiently decay into heat-carrying acoustic phonons, resulting in anomalously low thermal conductivity. Here, we studied this phonon via polarization-dependent terahertz spectroscopy. We observed softening of this mode with decreasing temperature, indicative of incipient ferroelectricity, which we explain through a model including strong anharmonicity with a quartic displacement term. In magnetic fields up to 25 T, the phonon mode splits into two modes with opposite handedness, exhibiting circular dichroism. Their frequencies display Zeeman splitting together with an overall diamagnetic shift with increasing magnetic field. Using a group-theoretical approach, we demonstrate that these observations are the result of magnetic field-induced morphic changes in the crystal symmetries through the Lorentz force exerted on the lattice ions. Thus, our Letter reveals a novel process of controlling phonon properties in a soft ionic lattice by a strong magnetic field.

36 MATERIALS SCIENCE↗
NASA NTRS2008

The Stationary Condensation and Radial Outflow of a Liquid Film on a Horizontal Disk

The application of capillary screen liquid acquisition devices to space-based cryogenic propulsion systems is expected to necessitate thermodynamic conditioning in order to stabilize surface tension retention characteristics. The present results have been obtained in the framework of the research of low gravity condensation-flow processes for conditioning cryogenic liquid acquisition devices. The following system is studied: On the top of a subcooled horizontal disk, a liquid film condenses from the ambient saturated vapor. The liquid is forcedly removed at the disk edge, and there is an outward radial flow of the film. Stationary regimes of the flow are uncovered such that (i) the gravity is negligible, being eclipsed by the capillary forces; (ii) the film thickness is everywhere much smaller than the disk radius; and (iii) the slow-flow lubrication approximation is valid. A nonlinear differential equation for the film thickness as a function of the radial coordinate is obtained. The (two-dimensional) fields of velocities, temperature and pressure in the film are explicitly determined by the radial profile of its thickness. The equilibrium is controlled by two parameters: (i) the vapor-disk difference of temperatures and (ii) the liquid exhaust rate. For the flow regimes with a nearly uniform film thickness, the governing equation linearizes, and the film interface is analytically predicted to have a concave-up quartic parabola profile. Thus, perhaps counter-intuitively, the liquid film is thicker at the edge and thinner at the center of the disk.

Bolshinskiy, Leonid↗